Vibrational Frequencies calculated at CCD/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1192 |
1123 |
247.97 |
|
|
|
2 |
A' |
651 |
613 |
8.77 |
|
|
|
3 |
A' |
471 |
444 |
1.57 |
|
|
|
4 |
A' |
296 |
279 |
0.01 |
|
|
|
5 |
A" |
987 |
930 |
282.92 |
|
|
|
6 |
A" |
390 |
368 |
1.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1993.0 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1878.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.